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Journal of Chemical Theory and Computation|July 27, 2026
Automated Active Space Selection with CASCI Dipole MomentsBenjamin W Kaufold, Sijia S DongJournal of Chemical Theory and Computation|April 11, 2023
Automated Active Space Selection with Dipole MomentsBenjamin W Kaufold, Nithin Chintala, Pratima Pandeya, et al.Physical Chemistry Chemical Physics : PCCP|August 14, 2025
Plasmon-induced resonant energy transfer and flat band formation in Fe and Co doped Ni(II) hydroxide for efficient photocatalytic oxygen evolutionBenjamin W Kaufold, Parisa Nematollahi, Bernardo Barbiellini, et al.Journal of the American Chemical Society|October 30, 2025
Molecular Origins of Simultaneous Chemo-, Enantio-, and Substrate Selectivity in Non-Natural Photoenzymatic Radical ReactionsFelipe Curtolo, Sijia S DongThe Journal of Chemical Physics|June 24, 2025
Electronic structure theory with molecular point group symmetries on quantum annealersJoseph W Desroches, Sijia S DongChemical Science|June 24, 2021
Machine learning dielectric screening for the simulation of excited state properties of molecules and materialsSijia S Dong, Marco Govoni, Giulia GalliJournal of Chemical Theory and Computation|July 16, 2019
Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set DiffusenessSijia S Dong, Laura Gagliardi, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|February 28, 2018
Excitation spectra of retinal by multiconfiguration pair-density functional theorySijia S Dong, Laura Gagliardi, Donald G TruhlarChemmedchem|March 17, 2015
The predicted ensemble of low-energy conformations of human somatostatin receptor subtype 5 and the binding of antagonistsSijia S Dong, Ravinder Abrol, William A GoddardMethods in Cell Biology|October 2, 2017
Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methodsSijia S Dong, William A Goddard, Ravinder AbrolPageof 3